2-bromo-N-[(1S)-1-(4-fluorophenyl)ethyl]prop-2-en-1-amine

C11H13BrFN — CID 81348608

IUPAC2-bromo-N-[(1S)-1-(4-fluorophenyl)ethyl]prop-2-en-1-amine
SMILESC=C(Br)CN[C@@H](C)c1ccc(F)cc1
InChIInChI=1S/C11H13BrFN/c1-8(12)7-14-9(2)10-3-5-11(13)6-4-10/h3-6,9,14H,1,7H2,2H3/t9-/m0/s1
InChIKeyKWTQGROKRPYCIE-VIFPVBQESA-N
MW258.13 g/mol
LogP3.38
Rot. Bonds4

About 2-bromo-N-[(1S)-1-(4-fluorophenyl)ethyl]prop-2-en-1-amine

2-bromo-N-[(1S)-1-(4-fluorophenyl)ethyl]prop-2-en-1-amine (PubChem CID 81348608) has the molecular formula C11H13BrFN and a molecular weight of 258.13 g/mol. Its IUPAC name is 2-bromo-N-[(1S)-1-(4-fluorophenyl)ethyl]prop-2-en-1-amine.

Molecular Properties

Compound Name2-bromo-N-[(1S)-1-(4-fluorophenyl)ethyl]prop-2-en-1-amine
PubChem CID81348608
Molecular FormulaC11H13BrFN
Molecular Weight258.13 g/mol
Exact Mass257.02
IUPAC Name2-bromo-N-[(1S)-1-(4-fluorophenyl)ethyl]prop-2-en-1-amine
SMILESC=C(Br)CN[C@@H](C)c1ccc(F)cc1
InChIInChI=1S/C11H13BrFN/c1-8(12)7-14-9(2)10-3-5-11(13)6-4-10/h3-6,9,14H,1,7H2,2H3/t9-/m0/s1
InChIKeyKWTQGROKRPYCIE-VIFPVBQESA-N
XLogP3.38
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.13
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-bromo-N-[1-[4-(2-methylpropyl)phenyl]ethyl]prop-2-en-1-amine
CID 113464994
2-bromo-N-[1-(4-fluoro-3,5-dimethylphenyl)ethyl]prop-2-en-1-amine
CID 115717337
N-[(1R)-1-(4-fluorophenyl)ethyl]-2-phenylprop-2-en-1-amine
CID 115328410
2-bromo-N-[1-(3,5-dimethylphenyl)ethyl]prop-2-en-1-amine
CID 115717133
2-bromo-N-[1-(4-nitrophenyl)ethyl]prop-2-en-1-amine
CID 115717297
2-bromo-N-[1-(2-bromo-4-fluorophenyl)ethyl]prop-2-en-1-amine
CID 115717189
2-bromo-N-[1-(4-butylphenyl)ethyl]prop-2-en-1-amine
CID 113464993
(E)-3-chloro-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-methylprop-2-en-1-amine
CID 106437925
N-[1-(4-fluorophenyl)ethyl]-3-methylbut-3-en-1-amine
CID 114449108
N-ethyl-1-(4-fluorophenyl)ethanamine
CID 21251078
2-[1-(4-fluorophenyl)ethylamino]-N,N-dimethylacetamide
CID 43214641
(2R)-1-[[(1S)-1-(4-fluorophenyl)ethyl]amino]propan-2-ol
CID 93033609

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(1S)-1-(4-fluorophenyl)ethyl]prop-2-en-1-amine?
The IUPAC name of 2-bromo-N-[(1S)-1-(4-fluorophenyl)ethyl]prop-2-en-1-amine (CID 81348608) is 2-bromo-N-[(1S)-1-(4-fluorophenyl)ethyl]prop-2-en-1-amine.
What is the SMILES notation for 2-bromo-N-[(1S)-1-(4-fluorophenyl)ethyl]prop-2-en-1-amine?
The canonical SMILES for 2-bromo-N-[(1S)-1-(4-fluorophenyl)ethyl]prop-2-en-1-amine is C=C(Br)CN[C@@H](C)c1ccc(F)cc1.
What is the InChIKey of 2-bromo-N-[(1S)-1-(4-fluorophenyl)ethyl]prop-2-en-1-amine?
The InChIKey is KWTQGROKRPYCIE-VIFPVBQESA-N. The full InChI is InChI=1S/C11H13BrFN/c1-8(12)7-14-9(2)10-3-5-11(13)6-4-10/h3-6,9,14H,1,7H2,2H3/t9-/m0/s1.
What are the key properties of 2-bromo-N-[(1S)-1-(4-fluorophenyl)ethyl]prop-2-en-1-amine?
2-bromo-N-[(1S)-1-(4-fluorophenyl)ethyl]prop-2-en-1-amine has a molecular weight of 258.13 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(1S)-1-(4-fluorophenyl)ethyl]prop-2-en-1-amine is sourced from PubChem (CID 81348608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).